Octanoic acid, methyl ester
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChIKey: JGHZJRVDZXSNKQ-UHFFFAOYSA-N
- CAS Registry Number: 111-11-5
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Caprylic acid methyl ester; Methyl caprylate; Methyl n-octanoate; Methyl octanoate; Uniphat A20; n-Caprylic acid methyl ester; Methyl ester of octanoic acid; Methyl ester octanoic acid
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Normal alkane RI, polar column, temperature ramp
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Supelcowax-10 | CP-Wax 52CB | DB-Wax | DB-Wax | RTX-Wax |
Column length (m) | 10. | 60. | 30. | 30. | 60. |
Carrier gas | He | He | He | H2 | He |
Substrate | |||||
Column diameter (mm) | 0.1 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.1 | 0.5 | 0.25 | 0.5 | 0.5 |
Tstart (C) | 40. | 40. | 40. | 50. | 40. |
Tend (C) | 240. | 220. | 230. | 200. | 180. |
Heat rate (K/min) | 50. | 4. | 4. | 3. | 5. |
Initial hold (min) | 1.5 | 8. | 2. | 10. | 5. |
Final hold (min) | 2. | 20. | 5. | 10. | 20. |
I | 1412. | 1390. | 1374. | 1385. | 1404. |
Reference | Chin, Nazimah, et al., 2007 | Povolo, Contarini, et al., 2007 | Xu, Fan, et al., 2007 | Alves and Franco, 2003 | Galindo-Cuspinera, Lubran, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | TC-Wax | Carbowax 20M | SP-1000 | DB-Wax | DB-Wax |
Column length (m) | 60. | 80. | 25. | 60. | 60. |
Carrier gas | He | N2 | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.2 | 0.2 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.43 | 0.25 | 0.25 | |
Tstart (C) | 40. | 70. | 60. | 30. | 30. |
Tend (C) | 230. | 170. | 190. | 180. | 180. |
Heat rate (K/min) | 3. | 2. | 4. | 2. | 2. |
Initial hold (min) | 10. | 4. | 4. | ||
Final hold (min) | 10. | 30. | |||
I | 1377. | 1378. | 1400. | 1380. | 1383. |
Reference | Suhardi, Suzuki, et al., 2002 | Anker, Jurs, et al., 1990 | De Llano D.G., Ramos M., et al., 1990 | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | DB-Wax | DB-Wax |
Column length (m) | 60. | 60. |
Carrier gas | H2 | H2 |
Substrate | ||
Column diameter (mm) | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 |
Tstart (C) | 30. | 30. |
Tend (C) | 180. | 180. |
Heat rate (K/min) | 2. | 2. |
Initial hold (min) | 2. | 2. |
Final hold (min) | ||
I | 1387. | 1387. |
Reference | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chin, Nazimah, et al., 2007
Chin, S.T.; Nazimah, S.A.H.; Quek, S.Y.; Che Man, Y.B.; Rahman, R.A.; Hashim, D.M.,
Analysis of volatile compounds from Malaysian durians (Durio zibethinus) using headspace SPME coupled to fast GC-MS,
J. Food Comp. Anal., 2007, 20, 1, 31-44, https://doi.org/10.1016/j.jfca.2006.04.011
. [all data]
Povolo, Contarini, et al., 2007
Povolo, M.; Contarini, G.; Mele, M.; Secchiari, P.,
Study on the influence of pasture on volatile fraction of Ewes' dairy products by solid-phase microextraction and gas chromatography-mass spectrometry,
J. Dairy Sci., 2007, 90, 2, 556-569, https://doi.org/10.3168/jds.S0022-0302(07)71539-4
. [all data]
Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732
. [all data]
Alves and Franco, 2003
Alves, G.L.; Franco, M.R.B.,
Headspace gas chromatography-mass spectrometry of volatile compounds in murici (Byrsonima crassifolia L. Rich),
J. Chromatogr. A, 2003, 985, 1-2, 297-301, https://doi.org/10.1016/S0021-9673(02)01398-5
. [all data]
Galindo-Cuspinera, Lubran, et al., 2002
Galindo-Cuspinera, V.; Lubran, M.B.; Rankin, S.A.,
Comparison of volatile compounds in water- and oil-soluble annatto (Bixa orellana L.) extracts,
J. Agric. Food Chem., 2002, 50, 7, 2010-2015, https://doi.org/10.1021/jf011325h
. [all data]
Suhardi, Suzuki, et al., 2002
Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N.,
Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation,
J. Agric. Food Chem., 2002, 50, 26, 7627-7633, https://doi.org/10.1021/jf020620e
. [all data]
Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A.,
Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups,
Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006
. [all data]
De Llano D.G., Ramos M., et al., 1990
De Llano D.G.; Ramos M.; Polo C.; Sanz J.; Martinez-Castro I.,
Evolution of the volatile components of an artisanal blue cheese during ripening,
J. Dairy Sci., 1990, 73, 7, 1676-1683, https://doi.org/10.3168/jds.S0022-0302(90)78842-X
. [all data]
Takeoka and Butter, 1989
Takeoka, G.; Butter, R.G.,
Volatile constituents of pineapple (Ananas Comosus [L.] Merr.)
in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s)., American Chemical Society, Washington, DC, 1989, 223-237. [all data]
Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W.,
Nectarine volatiles: vacuum steam distillation versus headspace sampling,
J. Agric. Food Chem., 1988, 36, 3, 553-560, https://doi.org/10.1021/jf00081a037
. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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